Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 37904-72-6 | MDL No. : | MFCD06409221 |
Formula : | C10H12BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YWNKTZFJKMGVRP-UHFFFAOYSA-N |
M.W : | 242.11 | Pubchem ID : | 142225 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 58.71 |
TPSA : | 20.31 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 2.89 |
Log Po/w (WLOGP) : | 2.33 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 2.3 |
Consensus Log Po/w : | 2.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.31 |
Solubility : | 0.12 mg/ml ; 0.000495 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.98 |
Solubility : | 0.255 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.72 |
Solubility : | 0.0461 mg/ml ; 0.000191 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.56 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With Diethyl phosphonate; triethylamine In tetrahydrofuran at 0 - 20℃; for 6 h; | In 30 ml of THF was dissolved 2 (5.1 g, 1 eq), then at 0° C. was added dropwise a mixture of diethylphosphite (2.04 ml, 1 eq) and Et3N (2.4 ml, 1.1 eq) in 12 ml of THF. The resulting mixture was stirred 6 h at RT, then evaporated and poured into 200 ml of ice/H2O and the resulting precipitated was filtered, washed with H2O and dried in vacuum. 3 was obtained as a green solid in 89percent yield. NMR 1H (CDCl3), δ=2.97 (s, 6H, 2CH3); 4.45 (s, 2H, CH2); 6.57 (d, 2H, J=9.0 Hz, 2CHAr); 7.72 (d, 2H, CHAr). NMR 13C (CDCl3), δ=31.3 (1C, CH2); 40.4 (2C, CH3); 111.1 (2C, CHAr); 121.8 (1C, Cq); 131.6 (2C, CHAr); 154.1 (1C, Cq); 189.7 (1C, Cq); In 30 ml of THF was dissolved 2 (5.1 g, 1 eq), then at 0° C. was added dropwise a mixture of diethylphosphite (2.04 ml, 1 eq) and Et3N (2.4 ml, 1.1 eq) in 12 ml of THF. The resulting mixture was stirred 6 h at RT, then evaporated and poured into 200 ml of ice/H2O and the resulting precipitated was filtered, washed with H2O and dried in vacuum. 3 was obtained as a green solid in 89percent yield. NMR 1H (CDCl3), δ=2.97 (s, 6H, 2CH3); 4.45 (s, 2H, CH2); 6.57 (d, 2H, J=9.0 Hz, 2CHAr); 7.72 (d, 2H, CHAr). NMR 13C (CDCl3), δ=31.3 (1C, CH2); 40.4 (2C, CH3); 111.1 (2C, CHAr); 121.8 (1C, Cq); 131.6 (2C, CHAr); 154.1 (1C, Cq); 189.7 (1C, Cq). |
65.5% | With Diethyl phosphonate; triethylamine In tetrahydrofuran at 0 - 20℃; | To 13 tetrahydrofuran (40 mL) was added 14 2,2-dibromo-1-(4-(dimethylamino)phenyl)ethanone (6.84 g, 21.5 mmol) synthesized in the step 1-1, to which was then slowly added a solution of 15 diethyl phosphite (3 mL) and 16 triethylamine (3.2 mL) in tetrahydrofuran (25 mL) at 0° C. through a dropping funnel. The resultant was stirred at room temperature for 11 hours. The solvent was distilled off under reduced pressure for concentration, and the residue was added to 10 water cooled with ice, which was then stirred for 0.5 hour. The resultant solid was collected by filtration and washed with water cooled with ice to provide (17 2) in the scheme 1 (yield: 3.38 g (65.5percent)). [0051] 1H-NMR (400 MHz, deuterated chloroform) δ 7.89 (d, J=8.8 Hz, 2H), 6.66 (d, J=8.8 Hz, 2H), 4.36 (s, 2H), 3.08 (s, 6H). |
63% | With Diethyl phosphonate; triethylamine In tetrahydrofuran at 0 - 20℃; for 6 h; | . To a stirred solution of 83-1 (1.76 g, 5.60 mmol) in THF (10 mL) was added the solution of (EtO)2POH (812 mg, 5.88 mmol) and TEA (594 mg, 5.88 mmol) in THF (5 mL) at 0 0 C dropwise. The mixture was gradually warmed to r.t. and stirred for 6 h. The resultant was concentrated and poured into ice/water. The formed precipitate was collected by filtration, washed with water and air-dried to afford the pure 83-2 (850 mg, 63 percent) as a yellow solid. |
[ 2124-31-4 ]
1-(4-(Dimethylamino)phenyl)ethanone
Similarity: 0.85
[ 17687-47-7 ]
1-(4-(Methylamino)phenyl)ethanone
Similarity: 0.79
[ 70504-01-7 ]
1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one
Similarity: 0.79
[ 51639-48-6 ]
1-(4-(Piperazin-1-yl)phenyl)ethanone
Similarity: 0.77
[ 23600-83-1 ]
1-(4-(Phenylamino)phenyl)ethanone
Similarity: 0.76
[ 1065088-02-9 ]
3-Bromo-4-oxo-1,4-dihydroquinoline-6-carboxylic acid
Similarity: 0.69
[ 2632-14-6 ]
2-Bromo-1-(4-ethylphenyl)ethanone
Similarity: 0.67
[ 2124-31-4 ]
1-(4-(Dimethylamino)phenyl)ethanone
Similarity: 0.85
[ 17687-47-7 ]
1-(4-(Methylamino)phenyl)ethanone
Similarity: 0.79
[ 70504-01-7 ]
1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one
Similarity: 0.79
[ 51639-48-6 ]
1-(4-(Piperazin-1-yl)phenyl)ethanone
Similarity: 0.77
[ 23600-83-1 ]
1-(4-(Phenylamino)phenyl)ethanone
Similarity: 0.76
[ 2124-31-4 ]
1-(4-(Dimethylamino)phenyl)ethanone
Similarity: 0.85
[ 17687-47-7 ]
1-(4-(Methylamino)phenyl)ethanone
Similarity: 0.79
[ 70504-01-7 ]
1-(6-(Dimethylamino)naphthalen-2-yl)propan-1-one
Similarity: 0.79
[ 23600-83-1 ]
1-(4-(Phenylamino)phenyl)ethanone
Similarity: 0.76
[ 23699-65-2 ]
1-(3-(Phenylamino)phenyl)ethanone
Similarity: 0.75